#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:50:41 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717400
loop_
_publ_author_name
'Geoghegan, Blaise L.'
'Koutsoukos, Spyridon'
'Phonsri, Wasinee'
'Murray, Keith S.'
'Cragg, Peter J.'
'Dymond, Marcus K.'
'Gass, Ian A.'
_publ_section_title
;
 Crystalline bilayer formation in homoleptic low-spin Fe(II) compounds
 with alkyl chain substituents.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18698
_journal_page_last               18710
_journal_paper_doi               10.1039/d4dt02667e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C34 H46 Fe N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H46 F6 Fe N6 O6 S2'
_chemical_formula_weight         892.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2024-09-09 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.114(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8837(3)
_cell_length_b                   10.45420(10)
_cell_length_c                   19.3400(3)
_cell_measurement_reflns_used    18104
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.3040
_cell_measurement_theta_min      2.8170
_cell_volume                     4013.09(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  73.00   1.00    4.00    --  -16.70  19.00-120.00  148
  2  ω   -106.00  19.00   1.00    4.00    --  -16.70 -57.00  60.00  125
  3  ω    -50.00  73.00   1.00    4.00    --  -16.70  38.00 -90.00  123
  4  ω   -106.00  10.00   1.00    4.00    --  -16.70 -57.00-180.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0273469000
_diffrn_orient_matrix_UB_12      0.0427294000
_diffrn_orient_matrix_UB_13      0.0139802000
_diffrn_orient_matrix_UB_21      0.0229660000
_diffrn_orient_matrix_UB_22      -0.0510378000
_diffrn_orient_matrix_UB_23      0.0023726000
_diffrn_orient_matrix_UB_31      0.0002518000
_diffrn_orient_matrix_UB_32      0.0132475000
_diffrn_orient_matrix_UB_33      -0.0358945000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46910
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.483
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.605
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_recrystallization_method 'slow evaporation of the solvent'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+4.9038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7983
_reflns_number_total             9179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02667e2.cif
_cod_data_source_block           1c6
_cod_depositor_comments
'Adding full bibliography for 7717398--7717404.cif.'
_cod_database_code               7717400
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.693
_oxdiff_exptl_absorpt_empirical_full_max 1.432
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3), N6(H6), C6(H6A), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18),
  C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19521(2) 0.51903(2) 0.55557(2) 0.01042(7) Uani 1 1 d . . . . .
S1 S 0.30471(2) 0.86923(5) 0.42399(3) 0.01821(11) Uani 1 1 d . . . . .
S2 S 0.09950(2) 0.94193(5) 0.66596(2) 0.01480(10) Uani 1 1 d . . . . .
F1 F 0.24217(10) 1.08839(17) 0.42115(12) 0.0662(6) Uani 1 1 d . . . . .
F2 F 0.21360(8) 0.94042(17) 0.48415(10) 0.0492(4) Uani 1 1 d . . . . .
F3 F 0.30865(9) 1.03631(16) 0.52669(10) 0.0562(5) Uani 1 1 d . . . . .
F4 F 0.19914(7) 1.03854(14) 0.62816(7) 0.0335(3) Uani 1 1 d . . . . .
F5 F 0.21475(6) 1.04331(14) 0.74396(7) 0.0298(3) Uani 1 1 d . . . . .
F6 F 0.14652(8) 1.17723(12) 0.67349(7) 0.0327(3) Uani 1 1 d . . . . .
O1 O 0.32833(7) 0.77764(14) 0.48212(8) 0.0237(3) Uani 1 1 d . . . . .
O2 O 0.35623(8) 0.93861(17) 0.40536(10) 0.0346(4) Uani 1 1 d . . . . .
O3 O 0.24953(8) 0.82390(18) 0.36367(8) 0.0331(4) Uani 1 1 d . . . . .
O4 O 0.05738(7) 0.96707(15) 0.59274(8) 0.0248(3) Uani 1 1 d . . . . .
O5 O 0.07061(7) 0.97587(14) 0.72236(8) 0.0226(3) Uani 1 1 d . . . . .
O6 O 0.13456(7) 0.82070(13) 0.67647(8) 0.0212(3) Uani 1 1 d . . . . .
N1 N 0.15356(7) 0.38514(15) 0.48560(8) 0.0128(3) Uani 1 1 d . . . . .
N2 N 0.13758(7) 0.64603(15) 0.48909(8) 0.0122(3) Uani 1 1 d . . . . .
N3 N 0.24924(7) 0.54303(15) 0.48237(8) 0.0129(3) Uani 1 1 d . . . . .
H3 H 0.266966 0.632563 0.487502 0.015 Uiso 1 1 calc R . . . .
N4 N 0.13353(8) 0.50593(15) 0.61299(8) 0.0124(3) Uani 1 1 d . . . . .
N5 N 0.25608(7) 0.40239(15) 0.62681(8) 0.0123(3) Uani 1 1 d . . . . .
N6 N 0.23772(7) 0.65019(15) 0.63523(8) 0.0118(3) Uani 1 1 d . . . . .
H6 H 0.205758 0.723483 0.629786 0.014 Uiso 1 1 calc R . . . .
C1 C 0.12263(9) 0.27718(18) 0.49647(10) 0.0158(4) Uani 1 1 d . . . . .
H1 H 0.123081 0.256902 0.544503 0.019 Uiso 1 1 calc R . . . .
C2 C 0.09031(10) 0.1949(2) 0.44060(11) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.068424 0.120194 0.449959 0.024 Uiso 1 1 calc R . . . .
C3 C 0.09043(10) 0.2235(2) 0.37047(11) 0.0210(4) Uani 1 1 d . . . . .
H3A H 0.067808 0.169379 0.330966 0.025 Uiso 1 1 calc R . . . .
C4 C 0.12409(10) 0.33229(19) 0.35875(10) 0.0175(4) Uani 1 1 d . . . . .
H4 H 0.125724 0.352373 0.311424 0.021 Uiso 1 1 calc R . . . .
C5 C 0.15512(9) 0.41072(18) 0.41725(10) 0.0135(4) Uani 1 1 d . . . . .
C6 C 0.19012(9) 0.53658(18) 0.41431(10) 0.0129(4) Uani 1 1 d . . . . .
H6A H 0.203709 0.545087 0.369293 0.015 Uiso 1 1 calc R . . . .
C7 C 0.14300(9) 0.64176(17) 0.42113(10) 0.0123(3) Uani 1 1 d . . . . .
C8 C 0.10666(9) 0.72123(18) 0.36540(10) 0.0152(4) Uani 1 1 d . . . . .
H8 H 0.111988 0.716398 0.318440 0.018 Uiso 1 1 calc R . . . .
C9 C 0.06226(9) 0.80808(19) 0.37998(10) 0.0175(4) Uani 1 1 d . . . . .
H9 H 0.035966 0.862853 0.342733 0.021 Uiso 1 1 calc R . . . .
C10 C 0.05670(9) 0.81406(19) 0.44966(10) 0.0170(4) Uani 1 1 d . . . . .
H10 H 0.026822 0.873437 0.460664 0.020 Uiso 1 1 calc R . . . .
C11 C 0.09518(9) 0.73250(18) 0.50288(10) 0.0142(4) Uani 1 1 d . . . . .
H11 H 0.091597 0.737619 0.550587 0.017 Uiso 1 1 calc R . . . .
C12 C 0.30392(9) 0.4563(2) 0.47570(11) 0.0189(4) Uani 1 1 d . . . . .
H12A H 0.309769 0.468775 0.427280 0.023 Uiso 1 1 calc R . . . .
H12B H 0.289940 0.366472 0.478623 0.023 Uiso 1 1 calc R . . . .
C13 C 0.37031(11) 0.4783(2) 0.53325(12) 0.0261(5) Uani 1 1 d . . . . .
H13A H 0.366936 0.450175 0.580872 0.031 Uiso 1 1 calc R . . . .
H13B H 0.380455 0.571020 0.536543 0.031 Uiso 1 1 calc R . . . .
C14 C 0.42830(12) 0.4061(3) 0.51746(15) 0.0390(6) Uani 1 1 d . . . . .
H14A H 0.430173 0.432192 0.468913 0.047 Uiso 1 1 calc R . . . .
H14B H 0.471229 0.432302 0.553746 0.047 Uiso 1 1 calc R . . . .
C15 C 0.42278(15) 0.2628(3) 0.51903(19) 0.0483(7) Uani 1 1 d . . . . .
H15A H 0.382146 0.235353 0.479676 0.058 Uiso 1 1 calc R . . . .
H15B H 0.417082 0.236600 0.565955 0.058 Uiso 1 1 calc R . . . .
C16 C 0.48502(14) 0.1944(3) 0.50954(17) 0.0485(7) Uani 1 1 d . . . . .
H16A H 0.525606 0.230294 0.545729 0.058 Uiso 1 1 calc R . . . .
H16B H 0.482397 0.102998 0.521730 0.058 Uiso 1 1 calc R . . . .
C17 C 0.49515(14) 0.2015(3) 0.43656(16) 0.0491(7) Uani 1 1 d . . . . .
H17A H 0.456530 0.162549 0.400072 0.074 Uiso 1 1 calc GR . . . .
H17B H 0.536358 0.155422 0.437828 0.074 Uiso 1 1 calc GR . . . .
H17C H 0.499201 0.291249 0.423853 0.074 Uiso 1 1 calc GR . . . .
C18 C 0.06711(9) 0.47870(18) 0.58923(10) 0.0145(4) Uani 1 1 d . . . . .
H18 H 0.046727 0.456887 0.539534 0.017 Uiso 1 1 calc R . . . .
C19 C 0.02798(9) 0.48158(19) 0.63483(11) 0.0175(4) Uani 1 1 d . . . . .
H19 H -0.018934 0.464225 0.616488 0.021 Uiso 1 1 calc R . . . .
C20 C 0.05796(10) 0.51027(19) 0.70830(11) 0.0172(4) Uani 1 1 d . . . . .
H20 H 0.031934 0.510543 0.740796 0.021 Uiso 1 1 calc R . . . .
C21 C 0.12624(9) 0.53839(18) 0.73329(10) 0.0153(4) Uani 1 1 d . . . . .
H21 H 0.147917 0.557943 0.783069 0.018 Uiso 1 1 calc R . . . .
C22 C 0.16200(9) 0.53723(17) 0.68380(10) 0.0124(3) Uani 1 1 d . . . . .
C23 C 0.23551(9) 0.57155(18) 0.69952(9) 0.0124(3) Uani 1 1 d . . . . .
H23 H 0.254557 0.617522 0.746830 0.015 Uiso 1 1 calc R . . . .
C24 C 0.27261(9) 0.44934(18) 0.69566(10) 0.0128(3) Uani 1 1 d . . . . .
C25 C 0.31583(9) 0.38717(19) 0.75519(10) 0.0168(4) Uani 1 1 d . . . . .
H25 H 0.326846 0.423395 0.802498 0.020 Uiso 1 1 calc R . . . .
C26 C 0.34274(10) 0.2699(2) 0.74380(11) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.372953 0.225048 0.783317 0.024 Uiso 1 1 calc R . . . .
C27 C 0.32479(9) 0.21963(19) 0.67396(11) 0.0180(4) Uani 1 1 d . . . . .
H27 H 0.341914 0.139082 0.665275 0.022 Uiso 1 1 calc R . . . .
C28 C 0.28168(9) 0.28806(18) 0.61708(10) 0.0145(4) Uani 1 1 d . . . . .
H28 H 0.269719 0.253053 0.569429 0.017 Uiso 1 1 calc R . . . .
C29 C 0.30573(9) 0.70245(18) 0.64261(10) 0.0145(4) Uani 1 1 d . . . . .
H29A H 0.303309 0.750900 0.597881 0.017 Uiso 1 1 calc R . . . .
H29B H 0.337001 0.629905 0.645819 0.017 Uiso 1 1 calc R . . . .
C30 C 0.33533(9) 0.78963(19) 0.70802(10) 0.0173(4) Uani 1 1 d . . . . .
H30A H 0.344808 0.739351 0.753474 0.021 Uiso 1 1 calc R . . . .
H30B H 0.302425 0.857279 0.708910 0.021 Uiso 1 1 calc R . . . .
C31 C 0.40044(9) 0.85075(19) 0.70349(11) 0.0192(4) Uani 1 1 d . . . . .
H31A H 0.430779 0.782405 0.696763 0.023 Uiso 1 1 calc R . . . .
H31B H 0.389595 0.906886 0.660154 0.023 Uiso 1 1 calc R . . . .
C32 C 0.43757(10) 0.9292(2) 0.77057(12) 0.0244(5) Uani 1 1 d . . . . .
H32A H 0.444552 0.875415 0.814419 0.029 Uiso 1 1 calc R . . . .
H32B H 0.408908 1.002514 0.774604 0.029 Uiso 1 1 calc R . . . .
C33 C 0.50600(11) 0.9801(2) 0.76911(14) 0.0329(6) Uani 1 1 d . . . . .
H33A H 0.527685 1.026112 0.815196 0.039 Uiso 1 1 calc R . . . .
H33B H 0.535105 0.906483 0.766840 0.039 Uiso 1 1 calc R . . . .
C34 C 0.50231(12) 1.0697(3) 0.70568(15) 0.0363(6) Uani 1 1 d . . . . .
H34A H 0.479997 1.025902 0.659693 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.547976 1.094458 0.707141 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.476591 1.146358 0.709494 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.26526(13) 0.9895(2) 0.46585(15) 0.0343(5) Uani 1 1 d . . . . .
C36 C 0.16834(11) 1.0562(2) 0.67884(11) 0.0204(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 88.89(6) . . ?
N1 Fe1 N3 80.44(6) . . ?
N1 Fe1 N5 95.29(6) . . ?
N1 Fe1 N6 175.44(6) . . ?
N2 Fe1 N3 79.97(6) . . ?
N2 Fe1 N5 175.81(6) . . ?
N2 Fe1 N6 94.22(6) . . ?
N4 Fe1 N1 96.51(6) . . ?
N4 Fe1 N2 92.36(6) . . ?
N4 Fe1 N3 171.75(6) . . ?
N4 Fe1 N5 87.44(6) . . ?
N4 Fe1 N6 80.05(6) . . ?
N5 Fe1 N3 100.44(6) . . ?
N5 Fe1 N6 81.62(6) . . ?
N6 Fe1 N3 103.37(6) . . ?
O1 S1 C35 101.77(11) . . ?
O2 S1 O1 115.49(9) . . ?
O2 S1 O3 115.89(10) . . ?
O2 S1 C35 103.91(12) . . ?
O3 S1 O1 113.98(10) . . ?
O3 S1 C35 103.18(11) . . ?
O4 S2 O5 115.25(9) . . ?
O4 S2 O6 115.22(9) . . ?
O4 S2 C36 103.25(10) . . ?
O5 S2 O6 114.90(9) . . ?
O5 S2 C36 103.44(9) . . ?
O6 S2 C36 102.20(9) . . ?
C1 N1 Fe1 128.55(13) . . ?
C1 N1 C5 118.27(16) . . ?
C5 N1 Fe1 113.13(12) . . ?
C7 N2 Fe1 113.05(12) . . ?
C11 N2 Fe1 128.78(13) . . ?
C11 N2 C7 118.17(16) . . ?
Fe1 N3 H3 107.9 . . ?
C6 N3 Fe1 96.83(10) . . ?
C6 N3 H3 107.9 . . ?
C12 N3 Fe1 125.14(12) . . ?
C12 N3 H3 107.9 . . ?
C12 N3 C6 109.84(14) . . ?
C18 N4 Fe1 127.76(13) . . ?
C18 N4 C22 118.53(16) . . ?
C22 N4 Fe1 113.54(12) . . ?
C24 N5 Fe1 111.85(12) . . ?
C28 N5 Fe1 130.32(13) . . ?
C28 N5 C24 117.82(16) . . ?
Fe1 N6 H6 108.4 . . ?
C23 N6 Fe1 97.96(10) . . ?
C23 N6 H6 108.4 . . ?
C29 N6 Fe1 119.74(11) . . ?
C29 N6 H6 108.4 . . ?
C29 N6 C23 113.31(14) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.70(18) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.71(18) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.27(18) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.85(18) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.13(17) . . ?
N1 C5 C6 111.42(15) . . ?
C4 C5 C6 126.34(17) . . ?
N3 C6 C5 106.33(14) . . ?
N3 C6 H6A 112.4 . . ?
N3 C6 C7 105.77(14) . . ?
C5 C6 H6A 112.4 . . ?
C7 C6 C5 107.12(14) . . ?
C7 C6 H6A 112.4 . . ?
N2 C7 C6 111.26(15) . . ?
N2 C7 C8 122.97(17) . . ?
C8 C7 C6 125.70(16) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.24(17) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.29(17) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.27(18) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 122.04(17) . . ?
N2 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N3 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
N3 C12 C13 113.40(17) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.38(19) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.5(2) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C14 C15 C16 112.7(2) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 107.9 . . ?
C15 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C17 C16 C15 117.5(3) . . ?
C17 C16 H16A 107.9 . . ?
C17 C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18 119.0 . . ?
N4 C18 C19 121.98(17) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.30(17) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.16(18) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.30(17) . . ?
C22 C21 H21 120.9 . . ?
N4 C22 C21 122.69(17) . . ?
N4 C22 C23 111.11(15) . . ?
C21 C22 C23 126.20(16) . . ?
N6 C23 C22 104.69(14) . . ?
N6 C23 H23 112.8 . . ?
N6 C23 C24 105.90(14) . . ?
C22 C23 H23 112.8 . . ?
C24 C23 C22 107.10(15) . . ?
C24 C23 H23 112.8 . . ?
N5 C24 C23 112.12(15) . . ?
N5 C24 C25 123.13(17) . . ?
C25 C24 C23 124.67(17) . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.16(18) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.12(18) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.31(18) . . ?
C28 C27 H27 120.3 . . ?
N5 C28 C27 122.42(17) . . ?
N5 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
N6 C29 H29A 108.4 . . ?
N6 C29 H29B 108.4 . . ?
N6 C29 C30 115.33(15) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C29 C30 C31 109.90(16) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.67(17) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C31 C32 C33 113.61(19) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.41(19) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F1 C35 S1 111.56(19) . . ?
F1 C35 F2 108.0(2) . . ?
F2 C35 S1 111.41(17) . . ?
F3 C35 S1 111.54(17) . . ?
F3 C35 F1 107.2(2) . . ?
F3 C35 F2 106.8(2) . . ?
F4 C36 S2 110.28(14) . . ?
F5 C36 S2 111.87(14) . . ?
F5 C36 F4 107.63(17) . . ?
F5 C36 F6 107.32(17) . . ?
F6 C36 S2 111.92(15) . . ?
F6 C36 F4 107.61(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9533(16) . ?
Fe1 N2 1.9755(15) . ?
Fe1 N3 2.0818(16) . ?
Fe1 N4 1.9495(16) . ?
Fe1 N5 1.9779(15) . ?
Fe1 N6 2.0471(15) . ?
S1 O1 1.4420(15) . ?
S1 O2 1.4334(16) . ?
S1 O3 1.4412(16) . ?
S1 C35 1.825(3) . ?
S2 O4 1.4399(15) . ?
S2 O5 1.4454(15) . ?
S2 O6 1.4460(14) . ?
S2 C36 1.825(2) . ?
F1 C35 1.337(3) . ?
F2 C35 1.338(3) . ?
F3 C35 1.335(3) . ?
F4 C36 1.342(2) . ?
F5 C36 1.336(2) . ?
F6 C36 1.338(2) . ?
N1 C1 1.349(2) . ?
N1 C5 1.359(2) . ?
N2 C7 1.355(2) . ?
N2 C11 1.349(2) . ?
N3 H3 1.0000 . ?
N3 C6 1.500(2) . ?
N3 C12 1.495(2) . ?
N4 C18 1.349(2) . ?
N4 C22 1.353(2) . ?
N5 C24 1.359(2) . ?
N5 C28 1.346(2) . ?
N6 H6 1.0000 . ?
N6 C23 1.503(2) . ?
N6 C29 1.487(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 C6 1.515(3) . ?
C6 H6A 1.0000 . ?
C6 C7 1.508(3) . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.502(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.536(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.544(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.493(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 C23 1.512(2) . ?
C23 H23 1.0000 . ?
C23 C24 1.508(3) . ?
C24 C25 1.384(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.529(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.527(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.533(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.526(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 174.63(14) . . . . ?
Fe1 N1 C5 C4 -175.37(14) . . . . ?
Fe1 N1 C5 C6 0.89(18) . . . . ?
Fe1 N2 C7 C6 2.19(18) . . . . ?
Fe1 N2 C7 C8 179.30(14) . . . . ?
Fe1 N2 C11 C10 -178.57(14) . . . . ?
Fe1 N3 C6 C5 -55.95(14) . . . . ?
Fe1 N3 C6 C7 57.73(14) . . . . ?
Fe1 N3 C12 C13 -79.0(2) . . . . ?
Fe1 N4 C18 C19 -175.10(14) . . . . ?
Fe1 N4 C22 C21 177.77(14) . . . . ?
Fe1 N4 C22 C23 -1.26(19) . . . . ?
Fe1 N5 C24 C23 4.77(18) . . . . ?
Fe1 N5 C24 C25 -178.46(14) . . . . ?
Fe1 N5 C28 C27 179.15(14) . . . . ?
Fe1 N6 C23 C22 -57.06(13) . . . . ?
Fe1 N6 C23 C24 55.94(13) . . . . ?
Fe1 N6 C29 C30 -174.45(12) . . . . ?
O1 S1 C35 F1 177.13(17) . . . . ?
O1 S1 C35 F2 -62.1(2) . . . . ?
O1 S1 C35 F3 57.2(2) . . . . ?
O2 S1 C35 F1 56.8(2) . . . . ?
O2 S1 C35 F2 177.64(18) . . . . ?
O2 S1 C35 F3 -63.1(2) . . . . ?
O3 S1 C35 F1 -64.5(2) . . . . ?
O3 S1 C35 F2 56.3(2) . . . . ?
O3 S1 C35 F3 175.60(18) . . . . ?
O4 S2 C36 F4 -57.71(16) . . . . ?
O4 S2 C36 F5 -177.47(14) . . . . ?
O4 S2 C36 F6 62.04(15) . . . . ?
O5 S2 C36 F4 -178.16(14) . . . . ?
O5 S2 C36 F5 62.08(16) . . . . ?
O5 S2 C36 F6 -58.41(16) . . . . ?
O6 S2 C36 F4 62.20(16) . . . . ?
O6 S2 C36 F5 -57.56(16) . . . . ?
O6 S2 C36 F6 -178.05(14) . . . . ?
N1 C1 C2 C3 0.9(3) . . . . ?
N1 C5 C6 N3 39.92(19) . . . . ?
N1 C5 C6 C7 -72.82(18) . . . . ?
N2 C7 C8 C9 -0.7(3) . . . . ?
N3 C6 C7 N2 -42.91(19) . . . . ?
N3 C6 C7 C8 140.08(18) . . . . ?
N3 C12 C13 C14 -169.58(19) . . . . ?
N4 C18 C19 C20 -1.7(3) . . . . ?
N4 C22 C23 N6 41.13(19) . . . . ?
N4 C22 C23 C24 -71.02(18) . . . . ?
N5 C24 C25 C26 -1.0(3) . . . . ?
N6 C23 C24 N5 -42.93(19) . . . . ?
N6 C23 C24 C25 140.36(18) . . . . ?
N6 C29 C30 C31 -172.35(15) . . . . ?
C1 N1 C5 C4 2.4(3) . . . . ?
C1 N1 C5 C6 178.63(15) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 N1 -0.3(3) . . . . ?
C3 C4 C5 C6 -175.93(18) . . . . ?
C4 C5 C6 N3 -144.01(18) . . . . ?
C4 C5 C6 C7 103.3(2) . . . . ?
C5 N1 C1 C2 -2.7(3) . . . . ?
C5 C6 C7 N2 70.22(18) . . . . ?
C5 C6 C7 C8 -106.8(2) . . . . ?
C6 N3 C12 C13 166.89(17) . . . . ?
C6 C7 C8 C9 176.02(17) . . . . ?
C7 N2 C11 C10 1.3(3) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 N2 -0.7(3) . . . . ?
C11 N2 C7 C6 -177.65(15) . . . . ?
C11 N2 C7 C8 -0.5(3) . . . . ?
C12 N3 C6 C5 75.32(18) . . . . ?
C12 N3 C6 C7 -171.01(15) . . . . ?
C12 C13 C14 C15 -65.0(3) . . . . ?
C13 C14 C15 C16 -175.0(2) . . . . ?
C14 C15 C16 C17 -69.9(4) . . . . ?
C18 N4 C22 C21 2.1(3) . . . . ?
C18 N4 C22 C23 -176.88(16) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 N4 -2.2(3) . . . . ?
C20 C21 C22 C23 176.72(18) . . . . ?
C21 C22 C23 N6 -137.86(18) . . . . ?
C21 C22 C23 C24 110.0(2) . . . . ?
C22 N4 C18 C19 -0.2(3) . . . . ?
C22 C23 C24 N5 68.39(19) . . . . ?
C22 C23 C24 C25 -108.3(2) . . . . ?
C23 N6 C29 C30 -59.6(2) . . . . ?
C23 C24 C25 C26 175.38(18) . . . . ?
C24 N5 C28 C27 -1.5(3) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C26 C27 C28 N5 -0.1(3) . . . . ?
C28 N5 C24 C23 -174.71(15) . . . . ?
C28 N5 C24 C25 2.1(3) . . . . ?
C29 N6 C23 C22 175.65(14) . . . . ?
C29 N6 C23 C24 -71.34(18) . . . . ?
C29 C30 C31 C32 -174.17(17) . . . . ?
C30 C31 C32 C33 174.63(18) . . . . ?
C31 C32 C33 C34 61.1(3) . . . . ?
